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| SMILES: | O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)NC(=O)NCCC(C)C |
| InChI: | InChI=1/C22H27N3O4/c1-14(2)11-12-23-22(28)25-19(26)13-29-21(27)20-15-7-3-5-9-17(15)24-18-10-6-4-8-16(18)20/h3,5,7,9,14H,4,6,8,10-13H2,1-2H3,(H2,23,25,26,28) |
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Potential Energy Epot(MMFF94)=62.9718 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.475 g/mol | logS: -5.40448 | SlogP: 3.14224 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0346869 | Sterimol/B1: 2.16565 | Sterimol/B2: 5.51295 | Sterimol/B3: 5.54365 | |||
| Sterimol/B4: 6.64557 | Sterimol/L: 20.6888 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.041 | Positive charged surface: 479.423 | Negative charged surface: 227.562 | Volume: 384.125 | |||
| Hydrophobic surface: 519.812 | Hydrophilic surface: 192.229 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.